PC-Compounds ::= { { id { id cid 69954705 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 19, 12, 34, 13, 15, 37, 15, 16, 40, 16, 23, 29, 19, 28, 30, 12, 13, 15, 16, 31, 14, 17, 18, 21, 32, 22, 33, 20, 24, 25, 23, 35, 23, 36, 26, 38, 27, 39, 28, 41, 28, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 12, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 16, bottom 11, below 31, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 4925, 10, -4 }, { 19449, 10, -4 }, { 26066, 10, -4 }, { 3535, 10, -3 }, { 15653, 10, -4 }, { 47581, 10, -4 }, { 45623, 10, -4 }, { -14748, 10, -4 }, { 2731, 10, -4 }, { -55726, 10, -4 }, { 1891, 10, -3 }, { 2573, 10, -3 }, { 18832, 10, -4 }, { 9961, 10, -4 }, { 22809, 10, -4 }, { 40505, 10, -4 }, { 432, 10, -4 }, { 11185, 10, -4 }, { -1815, 10, -4 }, { -16021, 10, -4 }, { -7871, 10, -4 }, { 2882, 10, -4 }, { -6646, 10, -4 }, { -23235, 10, -4 }, { -22151, 10, -4 }, { -36576, 10, -4 }, { -35493, 10, -4 }, { -42705, 10, -4 }, { -24268, 10, -4 }, { -61366, 10, -4 }, { 24981, 10, -4 }, { -607, 10, -4 }, { 18712, 10, -4 }, { 2301, 10, -3 }, { -1505, 10, -3 }, { 3932, 10, -4 }, { 37671, 10, -4 }, { -18592, 10, -4 }, { -1681, 10, -3 }, { 57178, 10, -4 }, { -42143, 10, -4 }, { -39642, 10, -4 }, { -29852, 10, -4 }, { -19364, 10, -4 }, { -31533, 10, -4 }, { -61583, 10, -4 }, { -56329, 10, -4 }, { -71765, 10, -4 } }, y { { -8964, 10, -4 }, { -3014, 10, -3 }, { 7798, 10, -4 }, { 2011, 10, -4 }, { -5325, 10, -4 }, { -942, 10, -3 }, { -28576, 10, -4 }, { 50548, 10, -4 }, { -11267, 10, -4 }, { -23138, 10, -4 }, { -5836, 10, -4 }, { -1829, 10, -3 }, { 6803, 10, -4 }, { 18343, 10, -4 }, { -3042, 10, -4 }, { -1955, 10, -3 }, { 22522, 10, -4 }, { 24985, 10, -4 }, { -11435, 10, -4 }, { -14509, 10, -4 }, { 33344, 10, -4 }, { 35807, 10, -4 }, { 39986, 10, -4 }, { -23066, 10, -4 }, { -8849, 10, -4 }, { -25966, 10, -4 }, { -11748, 10, -4 }, { -20307, 10, -4 }, { 5429, 10, -3 }, { -1701, 10, -3 }, { -18481, 10, -4 }, { 17441, 10, -4 }, { 22258, 10, -4 }, { -37611, 10, -4 }, { 36062, 10, -4 }, { 40994, 10, -4 }, { 3589, 10, -4 }, { -27578, 10, -4 }, { -2042, 10, -4 }, { -1018, 10, -3 }, { -32645, 10, -4 }, { -6989, 10, -4 }, { 6285, 10, -3 }, { 57625, 10, -4 }, { 46299, 10, -4 }, { -6098, 10, -4 }, { -20305, 10, -4 }, { -20366, 10, -4 } }, z { { -32, 10, -2 }, { -222, 10, -4 }, { 1718, 10, -3 }, { -17361, 10, -4 }, { -25704, 10, -4 }, { 6851, 10, -4 }, { -5235, 10, -4 }, { -4534, 10, -4 }, { 19599, 10, -4 }, { -3257, 10, -4 }, { -1564, 10, -4 }, { 4504, 10, -4 }, { 7255, 10, -4 }, { 4141, 10, -4 }, { -16026, 10, -4 }, { 1239, 10, -4 }, { 1343, 10, -3 }, { -8065, 10, -4 }, { 8265, 10, -4 }, { 5234, 10, -4 }, { 10517, 10, -4 }, { -10979, 10, -4 }, { -1688, 10, -4 }, { 1356, 10, -3 }, { -5944, 10, -4 }, { 10707, 10, -4 }, { -8798, 10, -4 }, { -474, 10, -4 }, { 5414, 10, -4 }, { -14843, 10, -4 }, { 15433, 10, -4 }, { 22981, 10, -4 }, { -15365, 10, -4 }, { 4886, 10, -4 }, { 18179, 10, -4 }, { -20469, 10, -4 }, { -2676, 10, -3 }, { 22289, 10, -4 }, { -12524, 10, -4 }, { 4973, 10, -4 }, { 17223, 10, -4 }, { -17618, 10, -4 }, { 1486, 10, -4 }, { 14623, 10, -4 }, { 7238, 10, -4 }, { -13921, 10, -4 }, { -23994, 10, -4 }, { -15535, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B6C9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072657, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71186, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 16532894281696869465", "10930396 42 18049406475502824882", "12156800 1 17833234594345579851", "12160290 23 17836964146271506545", "12293681 4 18268137678912936165", "12788726 201 18265351541780066485", "12977781 61 17341817712419639366", "13052359 8 17906451022279066322", "13134695 92 18338794644959948135", "13540713 4 17915166933369559562", "13590594 115 18409736140950169129", "138480 1 15167979638163422033", "13899415 180 18341319063586074743", "13911987 19 17757301501604753132", "13944108 23 18118118307055463357", "14556957 393 18118996679163698406", "14863182 85 15841285846745133894", "14866123 147 17615400364163556202", "14955137 171 17904198479747561408", "15210252 30 18115035219904149205", "15927050 60 17545037100511939138", "16988056 13 18265319793988943733", "17138139 8 17477721773529242557", "1813 80 18059307529422223743", "18365409 1 18050566244878912389", "20028762 73 16613060177131687679", "21344244 181 17049089156777734847", "21641784 216 18263098690269411572", "21703447 108 18338785716662541042", "21857420 4 18336816568145231333", "21860390 5 18124874818417469997", "23419403 2 17416093163133292218", "23559900 14 18263636445871178363", "238 59 17692826199570117585", "24893992 56 18262511504601717005", "3052486 1 18189894223313713912", "3383291 50 16467833361083597514", "4015057 19 18192702557328374087", "44317340 157 18050557741661246359", "6442390 28 16679801164055127947", "6669772 16 17116634337842223382", "7164475 11 18337118852285593062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55869, 10, -2 }, { 842, 10, -2 }, { 624, 10, -2 }, { 163, 10, -2 }, { 944, 10, -2 }, { 1167, 10, -2 }, { 34, 10, -2 }, { -1055, 10, -2 }, { 242, 10, -2 }, { 159, 10, -2 }, { -55, 10, -2 }, { -25, 10, -2 }, { -15, 10, -2 }, { -8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 120351, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3043, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 66, 28, 17, 20, 50, 54, 62, 70, 19, 22, 25, 59, 60, 63, 47, 43, 45, 30, 2, 42, 31, 24, 53, 23, 52, 13, 56, 49, 33, 4, 16, 14, 34, 21, 35, 32, 29, 26, 69, 27, 64, 44, 36, 7, 61, 18, 41, 39, 57, 11, 48, 37, 10, 12, 15, 46, 55, 67, 5, 9, 65, 58, 6, 38, 3, 8, 68, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.43", "10 -0.36", "11 0.4", "12 0.34", "13 0.42", "14 0.09", "15 0.66", "16 0.66", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.68", "20 0.09", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "30 0.28", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "39 0.15", "4 -0.65", "40 0.5", "41 0.15", "42 0.15", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 4 5 15 anion", "3 6 7 16 anion", "6 14 17 18 21 22 23 rings", "6 20 24 25 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }